Gaussian 09 GINC-KIMIK2072 CBGUSER 000236005 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.67769999999985 0 1 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6531.inp" -scrdir="/scratch/" chk=000236005.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 6 3 4 5 6 7 8 9 11 10 12 23 24 13 25 14 26 16 27 17 28 18 29 19 30 15 31 15 32 22 20 33 21 34 20 35 21 36 37 38 39 40 41 1.7872 1.5294 1.5345 1.5314 1.5478 1.4035 1.4034 1.4054 1.4022 1.401 1.4066 1.1065 1.1072 1.3955 1.0906 1.3958 1.0924 1.3961 1.091 1.3996 1.0889 1.3987 1.0894 1.3953 1.0902 1.4036 1.0878 1.4033 1.0881 1.4942 1.3988 1.089 1.3962 1.0888 1.3967 1.0889 1.3993 1.0886 1.0879 1.0876 1.0983 1.098 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 1 1 1 2 2 23 3 3 13 3 3 14 4 4 16 5 5 17 4 4 18 5 5 19 7 7 15 8 8 15 13 13 14 9 9 20 10 10 21 11 11 20 12 12 21 16 16 18 17 17 19 15 15 15 39 39 40 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 2 23 24 23 24 24 13 25 25 14 26 26 16 27 27 17 28 28 18 29 29 19 30 30 15 31 31 15 32 32 14 22 22 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 112.65 112.4655 104.5731 104.7219 110.0416 112.5639 120.4482 120.5743 118.8178 119.9118 121.2107 118.8142 121.924 119.1507 118.8797 109.8292 107.4192 107.6511 112.485 110.7853 108.4969 120.6902 120.2052 119.1044 120.6125 120.1415 119.2429 120.5834 119.9848 119.4317 120.3938 120.9983 118.6074 120.519 120.6735 118.8031 120.6179 119.863 119.519 120.3337 119.6455 120.02 120.4083 119.5517 120.0381 119.1086 120.434 120.4561 120.2441 119.795 119.9606 120.4054 119.5763 120.0182 120.31 119.6777 120.0117 120.177 119.8561 119.9669 119.5158 120.1996 120.2837 119.5219 120.2987 120.1794 112.2631 112.3218 110.6725 106.898 107.1761 107.2138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 3 3 25 25 3 3 26 26 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 7 7 31 31 8 8 32 32 13 13 13 14 14 14 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 1 23 24 1 23 24 1 23 24 13 25 13 25 14 26 14 26 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 15 31 15 31 15 32 15 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 14 22 14 22 13 22 13 22 39 40 41 39 40 41 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 -35.4793 149.1677 -153.5481 31.099 84.0041 -91.3488 -38.9508 143.9769 83.5805 -93.4918 -155.2104 27.7173 -136.1854 46.2998 101.1634 -76.3514 -18.3671 164.1182 61.6607 -178.7575 -57.132 -177.115 -57.5332 64.0923 -60.7229 58.8589 -179.5156 -177.37 2.4988 -1.9363 177.9325 177.3213 -2.0364 1.8935 -177.4641 -178.3582 1.5392 -1.2159 178.6814 178.4007 -0.8322 1.297 -177.9359 -178.2951 1.9749 -0.7738 179.4961 178.2688 -1.8516 0.6777 -179.4427 0.8545 -179.4828 -179.0157 0.647 -0.7709 179.7258 178.5924 -0.9108 0.3557 -179.8285 -179.5422 0.2736 0.3961 -179.5833 -179.8675 0.1531 -0.5208 179.7598 178.7263 -0.9931 -0.1993 179.8707 179.9207 -0.0093 0.2985 -179.2855 -179.363 1.053 -0.3398 179.2441 179.1611 -1.255 -150.3989 -29.8946 89.8969 30.0227 150.5271 -89.6815 0.4402 -179.9022 -179.3753 0.2823 0.0929 -179.9909 -179.9278 -0.0115 -0.3587 179.984 179.3598 -0.2975 -0.1903 179.8933 179.7396 -0.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 230 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76763 LenC2= 13723 LenP2D= 43933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.50D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00476 0.00818 0.01102 0.01184 0.01550 0.01573 0.01762 0.01868 0.02019 0.02035 0.02056 0.02060 0.02083 0.02086 0.02088 0.02097 0.02102 0.02105 0.02108 0.02110 0.02113 0.02117 0.02120 0.02121 0.02122 0.02124 0.02130 0.02145 0.02155 0.02274 0.02400 0.04490 0.05843 0.06705 0.07162 0.07252 0.07371 0.08433 0.15204 0.15379 0.15813 0.15932 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16034 0.16043 0.16091 0.16143 0.17579 0.19492 0.20736 0.21972 0.22000 0.22007 0.22018 0.22041 0.22624 0.23048 0.23947 0.24152 0.24696 0.24994 0.26790 0.28807 0.30000 0.30042 0.31392 0.31557 0.32264 0.33011 0.33074 0.33476 0.33719 0.33885 0.33946 0.34717 0.34799 0.34854 0.34929 0.34939 0.34955 0.34962 0.34979 0.35036 0.35062 0.35077 0.35094 0.35168 0.35743 0.41482 0.41593 0.41670 0.41851 0.41967 0.42366 0.45049 0.45132 0.45172 0.45305 0.45414 0.45620 0.45882 0.45917 0.46118 0.46192 0.46304 0.48261 RFO step: Lambda=-1.24652450D-07. 1 2 3 0.00154406 0.00000117 0.00000000 0.00000093 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.58750 2.93350 2.96463 2.93298 2.94565 2.68518 2.67303 2.67838 2.68820 2.67646 2.68690 2.07623 2.07570 2.66183 2.07262 2.67025 2.06679 2.67248 2.06673 2.67530 2.06663 2.66510 2.07125 2.66316 2.07088 2.68172 2.07310 2.67545 2.07318 2.87001 2.66804 2.07116 2.66663 2.07121 2.67246 2.07085 2.67459 2.07092 2.07043 2.07073 2.08677 2.08698 2.09326 1.96636 1.96015 1.87918 1.85404 1.82426 1.97685 2.09212 2.13699 2.05116 2.14655 2.07628 2.05867 2.15501 2.06664 2.06125 1.99956 1.82282 1.81121 1.96966 1.92953 1.92209 2.11791 2.09303 2.07222 2.11319 2.09084 2.07904 2.11064 2.09072 2.08179 2.10851 2.10196 2.07246 2.11572 2.09459 2.07223 2.11592 2.08273 2.08445 2.11427 2.08422 2.08467 2.11950 2.08019 2.08343 2.05020 2.11585 2.11710 2.10340 2.08454 2.09524 2.10339 2.08457 2.09521 2.09830 2.08851 2.09628 2.09718 2.08945 2.09653 2.07924 2.10229 2.10159 2.08009 2.10159 2.10150 1.94494 1.94648 1.93968 1.88568 1.87170 1.87187 -0.97738 2.24819 -3.07025 0.15531 1.02490 -2.03272 -0.20512 3.00022 1.94799 -1.12985 -2.24038 0.96496 -1.96793 1.19974 2.15825 -0.95726 0.16562 -2.94989 0.91173 2.99485 -1.12696 3.00643 -1.19364 0.96774 -1.26631 0.81681 2.97818 -3.07578 0.05810 -0.01409 3.11979 3.07494 -0.04966 0.01545 -3.10915 -3.09917 0.03341 -0.02072 3.11186 3.11110 0.00851 0.03004 -3.07256 -3.10987 0.05608 0.00572 -3.11152 3.11676 -0.01134 -0.00017 -3.12827 0.00111 3.13627 -3.13286 0.00230 -0.00395 -3.13234 3.12077 -0.00763 -0.00255 3.13505 -3.13517 0.00242 -0.00668 -3.14106 3.11096 -0.02341 -0.01605 3.13986 3.08704 -0.04024 -0.00450 -3.13883 3.12359 -0.01075 0.01058 -3.12107 -3.12458 0.02695 -0.00920 3.12244 3.11917 -0.03237 -2.63386 -0.52494 1.56281 0.51805 2.62697 -1.56846 0.01710 -3.13781 -3.12047 0.00780 0.00193 -3.14136 3.13626 -0.00703 -0.00790 -3.13618 3.11931 -0.00896 0.00359 -3.13631 3.13789 -0.00201 0.00000 -0.00003 0.00004 0.00003 0.00003 -0.00006 0.00006 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00007 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 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0.00006 -0.00013 -0.00017 0.00022 0.00009 -0.00011 -0.00024 -0.00024 -0.00031 0.00007 0.00001 0.00007 0.00002 0.00026 0.00021 -0.00025 -0.00048 0.00001 -0.00023 0.00003 -0.00006 0.00015 0.00007 0.00009 0.00008 0.00022 0.00021 0.00005 -0.00002 0.00008 0.00001 -0.00001 0.00004 0.00005 0.00011 0.00016 -0.00006 0.00022 -0.00001 -0.00008 0.00015 0.00016 0.00038 -0.00128 -0.00132 -0.00133 -0.00151 -0.00155 -0.00157 -0.00011 -0.00006 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00007 0.00002 0.00014 0.00009 -0.00001 -0.00006 -0.00006 -0.00011 -0.00024 -0.00007 -0.00002 0.00007 0.00015 -0.00016 0.00014 0.00008 -0.00007 0.00003 -0.00003 0.00001 0.00004 0.00005 0.00002 -0.00006 -0.00003 -0.00008 -0.00001 -0.00008 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00007 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00020 0.00044 -0.00044 -0.00008 0.00036 -0.00009 -0.00011 0.00008 -0.00002 -0.00032 0.00039 -0.00007 -0.00008 0.00016 -0.00008 -0.00005 0.00010 0.00010 -0.00009 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00010 -0.00010 0.00006 0.00005 -0.00011 0.00008 -0.00015 0.00008 0.00005 0.00007 -0.00012 0.00004 -0.00010 0.00006 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00132 -0.00057 -0.00139 -0.00065 -0.00126 -0.00051 -0.00054 -0.00062 -0.00016 -0.00024 -0.00013 -0.00021 -0.00181 -0.00149 -0.00179 -0.00147 -0.00213 -0.00181 0.00095 0.00098 0.00090 0.00070 0.00073 0.00064 0.00078 0.00080 0.00072 0.00023 0.00008 -0.00048 -0.00063 -0.00017 -0.00047 0.00057 0.00027 0.00004 -0.00005 0.00014 0.00004 -0.00011 -0.00015 -0.00018 -0.00022 0.00025 0.00019 -0.00007 -0.00013 -0.00027 -0.00030 0.00003 0.00001 0.00010 0.00006 0.00025 0.00021 -0.00029 -0.00051 0.00001 -0.00021 0.00002 -0.00006 0.00011 0.00003 0.00008 0.00009 0.00014 0.00015 0.00006 -0.00001 0.00010 0.00003 -0.00001 0.00005 0.00002 0.00008 0.00019 -0.00006 0.00023 -0.00002 -0.00010 0.00015 0.00012 0.00037 -0.00120 -0.00124 -0.00125 -0.00146 -0.00150 -0.00151 -0.00014 -0.00007 -0.00005 0.00002 -0.00006 0.00002 -0.00007 0.00001 0.00010 0.00002 0.00017 0.00010 0.00002 -0.00006 -0.00004 -0.00012 3.58726 2.93343 2.96460 2.93306 2.94580 2.68502 2.67317 2.67846 2.68813 2.67649 2.68687 2.07624 2.07574 2.66188 2.07263 2.67018 2.06676 2.67240 2.06673 2.67522 2.06663 2.66514 2.07124 2.66317 2.07087 2.68168 2.07309 2.67547 2.07317 2.87000 2.66807 2.07116 2.66665 2.07119 2.67239 2.07083 2.67454 2.07091 2.07042 2.07071 2.08674 2.08696 2.09324 1.96616 1.96059 1.87874 1.85396 1.82463 1.97676 2.09202 2.13707 2.05114 2.14623 2.07667 2.05860 2.15493 2.06680 2.06117 1.99951 1.82292 1.81132 1.96958 1.92948 1.92210 2.11791 2.09303 2.07223 2.11321 2.09083 2.07903 2.11064 2.09082 2.08169 2.10857 2.10201 2.07236 2.11580 2.09444 2.07231 2.11597 2.08280 2.08433 2.11431 2.08412 2.08473 2.11948 2.08018 2.08345 2.05018 2.11584 2.11713 2.10343 2.08451 2.09523 2.10340 2.08459 2.09518 2.09827 2.08850 2.09633 2.09719 2.08939 2.09658 2.07923 2.10230 2.10158 2.08005 2.10157 2.10156 1.94494 1.94645 1.93968 1.88566 1.87174 1.87186 -0.97870 2.24761 -3.07165 0.15466 1.02364 -2.03323 -0.20566 2.99960 1.94783 -1.13009 -2.24051 0.96475 -1.96975 1.19825 2.15646 -0.95873 0.16349 -2.95169 0.91268 2.99583 -1.12607 3.00713 -1.19291 0.96838 -1.26553 0.81761 2.97890 -3.07555 0.05818 -0.01457 3.11916 3.07477 -0.05013 0.01602 -3.10888 -3.09913 0.03335 -0.02058 3.11190 3.11099 0.00835 0.02986 -3.07278 -3.10961 0.05627 0.00565 -3.11165 3.11649 -0.01164 -0.00013 -3.12826 0.00121 3.13633 -3.13261 0.00251 -0.00423 -3.13285 3.12078 -0.00784 -0.00253 3.13498 -3.13506 0.00245 -0.00661 -3.14097 3.11110 -0.02326 -0.01598 3.13985 3.08714 -0.04022 -0.00451 -3.13878 3.12360 -0.01067 0.01077 -3.12113 -3.12435 0.02693 -0.00930 3.12259 3.11929 -0.03200 -2.63506 -0.52618 1.56156 0.51660 2.62547 -1.56997 0.01696 -3.13788 -3.12052 0.00782 0.00187 -3.14134 3.13620 -0.00702 -0.00781 -3.13615 3.11948 -0.00886 0.00361 -3.13636 3.13785 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.007077 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.933637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 6 3 4 5 6 7 8 9 11 10 12 23 24 13 25 14 26 16 27 17 28 18 29 19 30 15 31 15 32 22 20 33 21 34 20 35 21 36 37 38 39 40 41 1.8984 1.5523 1.5688 1.5521 1.5588 1.4209 1.4145 1.4173 1.4225 1.4163 1.4218 1.0987 1.0984 1.4086 1.0968 1.413 1.0937 1.4142 1.0937 1.4157 1.0936 1.4103 1.0961 1.4093 1.0959 1.4191 1.097 1.4158 1.0971 1.5187 1.4119 1.096 1.4111 1.096 1.4142 1.0958 1.4153 1.0959 1.0956 1.0958 1.1043 1.1044 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 1 1 1 2 2 23 3 3 13 3 3 14 4 4 16 5 5 17 4 4 18 5 5 19 7 7 15 8 8 15 13 13 14 9 9 20 10 10 21 11 11 20 12 12 21 16 16 18 17 17 19 15 15 15 39 39 40 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 2 23 24 23 24 24 13 25 25 14 26 26 16 27 27 17 28 28 18 29 29 19 30 30 15 31 31 15 32 32 14 22 22 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 112.6639 112.3081 107.6693 106.2286 104.5226 113.2654 119.8698 122.4408 117.5227 122.9882 118.9621 117.9529 123.4731 118.4097 118.1011 114.5665 104.44 103.7748 112.8535 110.554 110.1275 121.3475 119.9217 118.7294 121.0768 119.7961 119.1201 120.9306 119.7897 119.2777 120.8089 120.4334 118.7434 121.2218 120.0113 118.7301 121.2335 119.3316 119.4305 121.139 119.417 119.443 121.4382 119.1859 119.3716 117.4677 121.2291 121.3007 120.516 119.4354 120.0482 120.5152 119.4369 120.0467 120.2239 119.6628 120.1082 120.1596 119.7167 120.1224 119.1314 120.4522 120.412 119.1805 120.4122 120.4073 111.4369 111.5248 111.1356 108.0412 107.2404 107.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 3 3 25 25 3 3 26 26 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 7 7 31 31 8 8 32 32 13 13 13 14 14 14 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 1 23 24 1 23 24 1 23 24 13 25 13 25 14 26 14 26 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 15 31 15 31 15 32 15 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 14 22 14 22 13 22 13 22 39 40 41 39 40 41 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 -55.9996 128.8115 -175.9126 8.8985 58.7224 -116.4665 -11.7527 171.8998 111.6118 -64.7357 -128.3645 55.288 -112.7542 68.7402 123.6587 -54.847 9.4896 -169.016 52.2382 171.5921 -64.5703 172.2558 -68.3903 55.4473 -72.5541 46.7998 170.6374 -176.2293 3.3286 -0.8073 178.7506 176.1811 -2.8454 0.8853 -178.1412 -177.5694 1.914 -1.1872 178.2962 178.2531 0.4874 1.7212 -176.0446 -178.1822 3.2129 0.3278 -178.2771 178.5775 -0.6494 -0.0095 -179.2364 0.0634 179.695 -179.4997 0.1319 -0.2261 -179.4701 178.8069 -0.4372 -0.1463 179.6249 -179.6323 0.1389 -0.383 -179.9696 178.245 -1.3415 -0.9194 179.9007 176.8743 -2.3057 -0.2578 -179.8418 178.9683 -0.6157 0.6061 -178.8244 -179.0253 1.5442 -0.5274 178.9026 178.7153 -1.8547 -150.9091 -30.0771 89.5424 29.6823 150.5143 -89.8662 0.9799 -179.7834 -178.7898 0.4468 0.1106 -179.9866 179.6946 -0.4026 -0.4528 -179.6898 178.7235 -0.5135 0.2056 -179.6972 179.7879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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-129.0826 -133.0876 0.6205 -7.4268 3.7502 2.7905 0.6073 -3.3978 0.6205 -7.4268 3.7502 -18.9114 -33.9522 79.7826 32.7295 -9.0061 13.6257 28.4695 -20.3498 38.9586 -0.9569 -4371.2148 -3037.2531 -1523.3671 40.9391 -119.0837 22.4334 73.5042 -46.4896 134.1198 -1094.7545 -1018.7884 -735.2006 49.4053 22.6560 25.6831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914504 0.000000 3.160532 1.552341 0.000000 4.242565 1.568812 2.597637 0.000000 3.507996 1.552068 2.578330 2.496209 0.000000 1.898421 1.558770 2.511656 2.473331 2.598055 0.000000 3.659197 2.574086 1.420938 3.134401 3.902226 3.048591 0.000000 3.701749 2.601222 1.414504 3.766694 2.917436 3.600469 2.424347 0.000000 5.308658 2.625129 2.960825 1.417337 3.554671 3.657541 3.104725 4.039097 0.000000 3.361187 2.615288 3.648520 3.649588 1.416323 2.967374 4.944771 3.816929 4.868441 0.000000 4.810326 2.577998 3.909847 1.422533 3.070882 2.949880 4.446202 5.042071 2.433644 3.856103 0.000000 4.860303 2.555472 3.203751 2.962520 1.421847 3.901360 4.513318 3.229375 3.590351 2.434077 3.561149 0.000000 4.530124 3.880363 2.466908 4.481566 5.043721 4.335506 1.408579 2.807887 4.225565 6.047000 5.827515 5.510968 0.000000 4.566002 3.899385 2.461897 4.945241 4.328885 4.741288 2.801018 1.413034 4.952421 5.168326 6.295485 4.521316 2.423167 0.000000 4.955479 4.432002 2.881632 5.265606 5.245975 5.072599 2.462783 2.467388 5.056494 6.170444 6.656479 5.541358 1.419105 1.415785 0.000000 6.563728 3.922167 4.372530 2.463614 4.706953 4.795997 4.376937 5.423787 1.414216 5.956876 2.811502 4.575507 5.401728 6.279741 6.294258 0.000000 4.632219 3.909743 4.842880 4.774875 2.462544 4.377119 6.209470 4.742517 5.901040 1.415706 4.838956 2.811415 7.234117 6.025047 7.183923 6.881478 0.000000 6.162663 3.890367 5.063042 2.468285 4.355584 4.276346 5.409481 6.207716 2.818559 5.163669 1.410312 4.558668 6.727181 7.385674 7.638427 2.436669 5.998556 0.000000 5.810600 3.868181 4.512475 4.271823 2.466933 5.056209 5.866209 4.277964 4.897475 2.820075 4.609216 1.409283 6.785706 5.473076 6.644000 5.725942 2.437610 5.488572 0.000000 6.934415 4.427178 5.258170 2.859643 5.045366 5.053365 5.388094 6.376250 2.453796 6.092603 2.448861 5.002635 6.552928 7.387447 7.490117 1.411865 6.937102 1.414207 6.002957 0.000000 5.724165 4.408345 5.203281 5.036237 2.857643 5.256149 6.607246 4.943650 5.922867 2.454432 5.167012 2.448156 7.562955 6.165517 7.399725 6.792171 1.411118 6.149762 1.415333 6.906832 0.000000 6.251265 5.950712 4.400212 6.738707 6.722693 6.536717 3.858054 3.862675 6.402403 7.606212 8.138459 6.934225 2.560325 2.558362 1.518741 7.545550 8.553466 9.064375 7.953838 8.810041 8.717153 0.000000 2.418961 2.228713 3.494390 2.803206 2.798934 1.098693 4.112274 4.505912 4.150740 2.809618 2.729168 4.117563 5.425901 5.732105 6.150222 5.100038 4.114557 4.023767 5.099194 5.057065 5.105195 7.622165 0.000000 2.409054 2.199665 2.788212 2.656650 3.539123 1.098413 2.780601 4.060415 3.575382 4.055733 3.161371 4.719055 4.038509 5.007298 5.030634 4.606051 5.463295 4.286342 5.970479 4.905294 6.289014 6.427366 1.801165 0.000000 3.844016 2.770313 2.185580 2.922649 4.281237 2.915705 1.096781 3.425590 2.870820 5.297258 4.061093 4.986628 2.161530 3.897512 3.444339 3.960738 6.633349 4.888889 6.383342 4.853198 7.104391 4.721139 3.883551 2.295841 0.000000 3.908019 2.814492 2.175888 4.046857 2.510438 3.878520 3.422802 1.093697 4.498420 3.216544 5.161701 2.662493 3.901209 2.167252 3.447052 5.841652 3.901011 6.368434 3.453375 6.666331 4.009074 4.724947 4.596470 4.573776 4.341623 0.000000 5.373598 2.838895 2.567296 2.178346 3.811195 3.987605 2.531317 3.472205 1.093669 5.190257 3.430434 3.757274 3.407735 4.153080 4.151217 2.170002 6.223974 3.912064 5.086357 3.437656 6.190650 5.422512 4.697259 3.879565 2.559924 4.087361 0.000000 2.627683 2.848788 3.869415 3.993209 2.184290 2.596770 5.004964 4.173626 5.309024 1.093614 4.120653 3.434551 6.109285 5.451864 6.329076 6.420541 2.165472 5.477479 3.913176 6.502135 3.434115 7.750020 2.306439 3.675191 5.261071 3.738463 5.649196 0.000000 4.472663 2.763082 4.273976 2.187384 2.951660 2.766699 4.961371 5.318863 3.432633 3.326847 1.096057 3.683313 6.364963 6.649542 7.125753 3.906360 4.263110 2.162495 4.550274 3.432183 4.803548 8.636166 2.165834 3.200422 4.632264 5.296334 4.346193 3.445238 0.000000 5.372058 2.728085 3.081015 2.755900 2.179251 4.245441 4.203945 3.180971 2.937223 3.428627 3.569524 1.095865 5.122994 4.323734 5.197650 3.858041 3.907177 4.365990 2.169036 4.497860 3.437078 6.542910 4.612400 4.864521 4.667436 2.880298 2.972545 4.345781 4.001441 0.000000 5.227139 4.742325 3.452960 5.155097 6.021130 5.021317 2.169227 3.904786 4.762851 7.023334 6.437053 6.512053 1.097040 3.421975 2.178964 5.771141 8.256301 7.212035 7.819156 6.928699 8.614850 2.767316 6.091985 4.513430 2.474605 4.998084 3.962777 7.016652 7.028336 6.067730 0.000000 5.279708 4.769957 3.446489 5.865644 4.925918 5.638114 3.897918 2.170750 5.885838 5.628649 7.182998 4.965222 3.422043 1.097081 2.175239 7.189597 6.282556 8.286191 5.688601 8.297814 6.315855 2.764332 6.573224 6.003049 4.994414 2.480270 5.080362 5.967489 7.484943 4.829914 4.335901 0.000000 7.422471 4.796838 4.981088 3.449613 5.593772 5.730441 4.811856 5.926076 2.173641 6.905550 3.907380 5.319029 5.615285 6.594203 6.476922 1.096012 7.798155 3.433268 6.432984 2.178137 7.602632 7.579716 6.125488 5.466905 4.432971 6.415300 2.487695 7.407119 5.001992 4.457043 5.863675 7.470616 0.000000 4.978904 4.787945 5.727667 5.701064 3.448823 4.989256 7.059243 5.604913 6.900045 2.175015 5.643185 3.907404 8.066263 6.833016 7.996143 7.867895 1.096035 6.794498 3.434265 7.834923 2.177467 9.332959 4.596361 6.081240 7.459026 4.756811 7.250376 2.480378 4.920942 5.003183 9.075208 7.032897 8.817029 0.000000 6.781859 4.750243 6.035396 3.455375 5.060429 4.942982 6.416479 7.167405 3.914302 5.652795 2.172456 5.292491 7.758580 8.391983 8.679859 3.433133 6.366105 1.095847 6.052018 2.180752 6.554847 10.120788 4.473731 4.982068 5.856497 7.253828 5.007787 5.903915 2.479812 5.225534 8.230424 9.276970 4.344375 7.047736 0.000000 6.837155 4.727447 5.226818 4.936496 3.454437 6.025651 6.516918 4.897746 5.317342 3.915911 5.285182 2.172142 7.342033 5.953196 7.120117 5.991347 3.433961 5.971573 1.095883 6.306973 2.181950 8.339592 6.105765 6.878427 7.060310 4.098819 5.443358 5.009043 5.355547 2.491019 8.359517 6.071684 6.562916 4.345250 6.529782 0.000000 7.996425 5.522699 6.323359 3.955265 6.096186 6.107984 6.380558 7.424888 3.447950 7.112297 3.443299 5.966416 7.484262 8.392883 8.443472 2.182138 7.885411 2.183821 6.870499 1.095625 7.785967 9.709271 6.057726 5.907796 5.798604 7.715509 4.342169 7.530604 4.335909 5.423540 7.780003 9.294117 2.515967 8.764092 2.518559 7.073739 0.000000 6.703874 5.503980 6.264853 6.085060 3.953423 6.321275 7.674615 5.907330 6.929613 3.448637 6.134982 3.442767 8.586500 7.054221 8.340178 7.723771 2.181170 7.025778 2.184919 7.781712 1.095784 9.600265 6.113289 7.364808 8.193614 4.916042 7.196508 4.337139 5.735495 4.342999 9.650105 7.088361 8.502809 2.514625 7.343666 2.519929 8.598398 0.000000 6.478647 6.440597 4.917216 7.396099 7.026896 7.007415 4.611012 4.117806 7.186851 7.769933 8.780946 7.228902 3.431378 2.724637 2.179878 8.394305 8.606198 9.793074 8.113105 9.628756 8.769357 1.104270 8.064614 7.023092 5.550636 4.802094 6.235782 7.904278 9.187537 6.948291 3.759754 2.519379 8.484225 9.313225 10.832253 8.493766 10.563697 9.582697 0.000000 6.458357 6.433191 4.919987 7.176899 7.371338 6.810790 4.116330 4.615743 6.838887 8.224850 8.541352 7.720895 2.728432 3.428622 2.181060 7.934342 9.268395 9.439185 8.816327 9.175561 9.543502 1.104380 7.906896 6.546663 4.802016 5.552403 5.896220 8.251056 9.039129 7.340837 2.526878 3.754412 7.951652 10.014644 10.480650 9.263435 10.050914 10.465891 1.787303 0.000000 7.121265 6.435156 4.898608 7.039107 7.171040 7.195061 4.355051 4.361547 6.499307 8.173741 8.458662 7.186838 3.092442 3.093084 2.178714 7.519880 9.065467 9.266055 8.178476 8.857153 9.074749 1.107705 8.271724 7.073536 5.176578 5.185537 5.446172 8.432940 9.058928 6.651544 3.205368 3.208411 7.404777 9.912766 10.348379 8.431343 9.686852 9.928863 1.780868 1.781067 0.000000 0.2980344 0.2224902 0.1780948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 259 259 259 259 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76763 LenC2= 13651 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.93D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1270.13309671993 -1270.26528116340 -0.132184443466 -1270.46369523593 -0.198414072528 -1270.45587260433 0.007822631598 -1270.46965523124 -0.013782626907 -1270.47150897292 -0.001853741685 -1270.47154172177 -0.000032748850 -1270.47155323708 -0.000011515302 -1270.47184714648 -0.000293909408 -1270.47185314129 -0.000005994811 -1270.47185222696 0.000000914333 -1270.47185338489 -0.000001157932 -1270.47185340466 -0.000000019772 -1270.47185340541 -0.000000000745 -1270.47185340549 -0.000000000080 -1270.47185340551 -0.000000000020 -1270.47185340554 -0.000000000031 -1270.47185341 17 1.265886321163e+03 -6.707965621853e+03 2.305014015153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23533005e-01 -5.40106124e-01 3.87889348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014030295 0.028891239 -0.023027962 -0.000523802 -0.002291976 -0.005325447 0.006270335 -0.001174853 0.007612520 -0.006341114 0.002158927 -0.004477083 -0.004350462 -0.001330184 -0.003171378 0.017148620 -0.025905969 0.002688074 0.002813224 -0.006025986 -0.002992410 0.002678691 0.008138669 0.002092546 -0.003461804 0.001348271 0.006296281 0.003541726 -0.000490677 -0.004652637 0.002441243 0.001176448 -0.005370253 -0.002766203 -0.002822856 0.003736419 -0.001321081 -0.002557137 -0.001227722 -0.000409757 0.002391965 -0.000300384 -0.007286371 0.000157507 0.000139143 -0.002419836 -0.002016857 0.008650418 0.006690129 0.003871651 -0.006269636 0.007449241 -0.003579178 -0.005853640 -0.001498089 0.000707852 0.009125042 0.005320366 -0.008703211 0.002996253 0.004970261 0.007641646 0.004662697 -0.011450787 0.000215089 0.002576206 -0.005185246 0.001996366 0.000153996 0.002228206 0.002787854 0.003153160 0.002267706 -0.002654784 -0.000106120 0.000990600 -0.000166411 0.001051181 -0.002147884 -0.000289417 0.000483481 0.000247208 0.000253278 -0.003003729 0.001391811 -0.000292140 -0.002679639 -0.002085672 -0.000543259 0.001571989 -0.003857301 -0.004618931 -0.000126518 -0.003454029 0.004430856 0.000670982 -0.001041437 -0.001614982 0.004264670 0.003182565 0.002750753 -0.002525060 0.003451656 -0.002061150 -0.002649152 -0.000734083 0.000768979 0.004850691 0.002678455 -0.004393177 0.001606116 0.002892485 0.004245802 0.002273164 -0.000936122 0.004210816 -0.000532921 -0.001249869 -0.004144256 -0.001382515 -0.002103284 -0.000466575 0.005019180 0.028891239 0.005867338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.48630871772 -1270.48635718126 -0.000048463545 -1270.48635713367 0.000000047597 -1270.48635736553 -0.000000231868 -1270.48635742556 -0.000000060024 -1270.48635742971 -0.000000004147 -1270.48635743001 -0.000000000308 -1270.48635743004 -0.000000000030 -1270.48635743003 0.000000000010 -1270.48635743 9 1.264785356602e+03 -6.633497925147e+03 2.268424024680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.679288 -9.955370 -9.946065 -9.925130 -9.917563 -9.913211 -9.912442 -9.910874 -9.910521 -9.910223 -9.909638 -9.906568 -9.905182 -9.904879 -9.904718 -9.902063 -9.901626 -9.901185 -9.899943 -9.898046 -9.897324 -9.890516 -9.158025 -6.983685 -6.970188 -6.970034 -0.804491 -0.775832 -0.772504 -0.760781 -0.725815 -0.692253 -0.678782 -0.675954 -0.672895 -0.666720 -0.645517 -0.615100 -0.576405 -0.554313 -0.544789 -0.541820 -0.534850 -0.527296 -0.502367 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3.067906 3.119788 3.030279 3.017825 2.892915 2.731064 2.920590 2.869150 2.806652 2.836140 2.643451 2.601930 2.856291 2.667798 2.595178 2.718571 2.730919 2.729436 2.619610 2.746381 2.838380 3.055662 2.836279 2.855294 3.528190 2.960712 2.974878 2.982244 16.527129 16.550625 16.533080 34.793786 57.408373 57.405855 57.407165 57.405916 57.407480 57.407514 57.407822 57.409187 57.404963 57.401505 57.396848 57.392993 57.393034 57.399725 57.399639 57.398740 57.399030 57.382738 57.398977 57.386333 57.383175 561.800424 1.264785356602D+03 PT8612.200S 2017-12-16T18:33:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.020726 0.009866 0.384145 0.409858 0.429131 -0.813926 -0.417741 -0.352431 -0.359507 -0.373868 -0.381509 -0.343462 -0.434689 -0.440790 0.461508 -0.271234 -0.260693 -0.262157 -0.274805 -0.249415 -0.250267 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0.01411 0.03080 -0.00183 -0.00494 0.00221 -0.00122 0.00806 0.01035 0.00104 -0.02147 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97423 1.01159 1.08270 0.92573 1.79697 1.79351 1.79689 0.22829 0.22842 0.22823 0.84404 0.80144 0.84330 0.85890 0.78740 0.88590 1.17435 0.81363 0.71680 0.64846 0.87373 0.86476 0.84727 0.03936 0.02304 -0.03127 1.17438 0.81387 0.74764 0.44013 0.87380 0.90294 0.80530 -0.12563 -0.18847 0.14679 1.17443 0.81387 0.74979 0.44326 0.88983 0.84129 0.83457 -0.13527 -0.02797 0.02661 1.17441 0.81382 0.74907 0.45549 0.80408 0.85521 0.91603 0.12483 -0.05127 -0.20971 1.17451 0.81392 0.72821 0.85599 0.89277 0.82963 0.84701 0.23827 0.23844 0.13683 1.17436 0.81396 0.75021 0.54217 0.92122 0.90558 0.79593 0.03554 0.20241 0.22862 1.17438 0.81394 0.75270 0.57119 0.92493 0.90867 0.78168 0.05568 0.17715 0.20479 1.17438 0.81398 0.75119 0.57074 0.92520 0.86132 0.83164 0.21004 0.09168 0.16837 1.17437 0.81398 0.75064 0.57521 0.80469 0.86578 0.94712 0.18339 0.05910 0.22880 1.17437 0.81401 0.75116 0.54868 0.89734 0.88075 0.83971 0.09175 0.13299 0.22967 1.17437 0.81395 0.75157 0.54927 0.80878 0.88794 0.92116 0.17963 0.14687 0.13135 1.17438 0.81401 0.74831 0.57371 0.91973 0.89884 0.79674 0.14408 0.14397 0.21526 1.17439 0.81401 0.74957 0.56549 0.91474 0.90445 0.79399 0.10505 0.14736 0.24875 1.17443 0.81403 0.75787 0.40024 0.89523 0.89261 0.78131 -0.11474 -0.16790 0.13000 1.17441 0.81411 0.75429 0.53604 0.89428 0.86810 0.84245 0.01579 0.14677 0.20130 1.17441 0.81411 0.75381 0.53675 0.80478 0.87800 0.92195 0.20308 0.15476 0.00961 1.17441 0.81411 0.75390 0.54150 0.91401 0.86365 0.82875 0.16427 0.07452 0.12258 1.17441 0.81411 0.75348 0.53815 0.80248 0.86785 0.93703 0.16740 0.05057 0.14794 1.17442 0.81415 0.75503 0.54287 0.89582 0.87600 0.83102 0.05589 0.16390 0.13673 1.17442 0.81415 0.75437 0.54374 0.80907 0.87974 0.91442 0.21050 0.14626 -0.00224 1.17420 0.81432 0.72358 0.72905 0.87410 0.93305 0.92360 0.15492 0.25096 0.23137 0.51364 0.20979 0.51237 0.19825 0.51807 0.23860 0.51503 0.22866 0.51464 0.21494 0.51541 0.22334 0.51738 0.25090 0.51649 0.22860 0.51680 0.25373 0.51645 0.25533 0.51610 0.25618 0.51619 0.25895 0.51609 0.25759 0.51632 0.25711 0.51574 0.25404 0.51594 0.25670 0.51000 0.26365 0.51008 0.26482 0.50702 0.25955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055411 0.029880 0.409251 0.389595 0.368046 -0.755561 -0.370001 -0.365123 -0.398543 -0.403077 -0.360420 -0.364913 -0.429032 -0.417801 0.436918 -0.247541 -0.251253 -0.251695 -0.253413 -0.245820 -0.244428 -0.809148 0.276568 0.289377 0.243325 0.256312 0.270417 0.261249 0.231711 0.254912 0.229469 0.228223 0.227715 0.224860 0.226314 0.226574 0.230228 0.227362 0.226352 0.225099 0.233423 0.00000 2.35427295e-01 -5.39913169e-01 6.71889118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5984 -1.3723 1.7078 2.2711 -123.7280 -127.3976 -137.9183 2.2625 -6.1444 2.5169 5.9533 2.2837 -8.2370 2.2625 -6.1444 2.5169 -14.3249 -11.3914 99.9551 34.1660 -11.4801 26.9710 28.3171 -9.8684 42.8712 -8.3241 -4507.9777 -3020.4607 -1722.9263 -11.2599 -147.4828 63.1959 57.8122 -93.5883 164.1010 -1156.4365 -1079.1542 -750.8729 80.2064 10.4110 46.2517 0 -1270.4863574 3.928E-9 2.447E-5 4.4261049,1.6978756,-6.1239805,1.682113,-4.5682067,1.8712716 C01 [X(C21H19Cl1)] 0.2354273 -0.5399132 0.6718891 @ 0.000001469 -0.000005437 0.000002040 -0.000034391 0.000002048 0.000074261 0.000018799 -0.000133667 -0.000027228 0.000066699 0.000053181 -0.000044632 0.000030927 -0.000029016 0.000003544 -0.000045292 0.000025394 -0.000054694 0.000058044 0.000049642 -0.000025185 -0.000047668 0.000057748 -0.000002072 -0.000018712 -0.000024796 0.000025773 0.000015896 0.000020352 0.000011274 -0.000006313 -0.000034447 0.000029101 -0.000018497 0.000007725 -0.000023172 -0.000033567 0.000020558 0.000025965 0.000017401 0.000020952 -0.000028166 -0.000000941 -0.000020737 0.000005295 -0.000018711 0.000014482 -0.000006736 -0.000014267 -0.000018767 -0.000031802 0.000014405 -0.000023694 0.000022514 0.000003994 0.000027131 0.000004340 0.000017279 0.000008012 -0.000007094 0.000011160 -0.000005444 0.000028986 -0.000018095 0.000006028 -0.000000710 0.000004632 -0.000003148 0.000015067 -0.000012877 -0.000009761 0.000004772 0.000003619 0.000000778 -0.000023426 -0.000003418 -0.000008455 0.000000592 0.000015379 -0.000009146 0.000013226 0.000004283 0.000011978 0.000002586 -0.000014295 0.000008724 0.000002141 -0.000001147 0.000009256 0.000009100 0.000010692 -0.000005467 -0.000005088 0.000002188 -0.000006099 0.000008412 -0.000000609 0.000000590 0.000003022 -0.000001003 0.000004010 0.000006069 -0.000005163 0.000002367 0.000002014 -0.000003313 -0.000006453 0.000000871 0.000001343 0.000001881 0.000003602 -0.000005807 0.000002228 -0.000004691 0.000005495 -0.000007432 0.000003217 0.000001730 0.000009630 -0.000009676 -0.000001349 -0.000012731 -0.000013410 287.67769999999985 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000236005 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H19Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.67769999999985 0 1 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7399.inp" -scrdir="/scratch/" chk=000236005-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000065 0.090989 0.026937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.8022474573 266 616 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914505 0.000000 3.160532 1.552341 0.000000 4.242565 1.568813 2.597638 0.000000 3.507996 1.552068 2.578329 2.496208 0.000000 1.898421 1.558770 2.511656 2.473332 2.598055 0.000000 3.659197 2.574086 1.420938 3.134402 3.902225 3.048591 0.000000 3.701749 2.601222 1.414504 3.766695 2.917435 3.600468 2.424346 0.000000 5.308658 2.625129 2.960825 1.417338 3.554671 3.657541 3.104725 4.039098 0.000000 3.361186 2.615288 3.648519 3.649588 1.416323 2.967373 4.944771 3.816929 4.868441 0.000000 4.810327 2.577998 3.909847 1.422532 3.070882 2.949881 4.446202 5.042071 2.433644 3.856103 0.000000 4.860303 2.555472 3.203751 2.962520 1.421847 3.901359 4.513318 3.229376 3.590352 2.434076 3.561149 0.000000 4.530124 3.880362 2.466908 4.481566 5.043721 4.335506 1.408579 2.807886 4.225565 6.046999 5.827515 5.510968 0.000000 4.566002 3.899385 2.461897 4.945241 4.328885 4.741288 2.801017 1.413034 4.952421 5.168326 6.295485 4.521316 2.423166 0.000000 4.955479 4.432002 2.881632 5.265607 5.245974 5.072599 2.462782 2.467388 5.056494 6.170443 6.656479 5.541358 1.419104 1.415785 0.000000 6.563728 3.922167 4.372529 2.463613 4.706952 4.795996 4.376937 5.423787 1.414216 5.956875 2.811501 4.575507 5.401728 6.279741 6.294257 0.000000 4.632219 3.909743 4.842880 4.774875 2.462544 4.377119 6.209470 4.742517 5.901041 1.415707 4.838956 2.811414 7.234117 6.025047 7.183923 6.881477 0.000000 6.162663 3.890367 5.063042 2.468285 4.355583 4.276346 5.409482 6.207717 2.818559 5.163668 1.410311 4.558668 6.727181 7.385674 7.638426 2.436669 5.998555 0.000000 5.810600 3.868182 4.512475 4.271824 2.466934 5.056209 5.866210 4.277965 4.897476 2.820075 4.609216 1.409283 6.785706 5.473076 6.644001 5.725943 2.437609 5.488572 0.000000 6.934416 4.427178 5.258170 2.859643 5.045366 5.053365 5.388095 6.376250 2.453796 6.092603 2.448861 5.002635 6.552928 7.387447 7.490117 1.411865 6.937103 1.414208 6.002958 0.000000 5.724165 4.408346 5.203280 5.036237 2.857643 5.256148 6.607247 4.943650 5.922867 2.454432 5.167012 2.448156 7.562955 6.165517 7.399725 6.792171 1.411117 6.149762 1.415333 6.906832 0.000000 6.251265 5.950711 4.400211 6.738707 6.722692 6.536716 3.858053 3.862674 6.402402 7.606212 8.138459 6.934225 2.560325 2.558362 1.518741 7.545549 8.553466 9.064375 7.953839 8.810041 8.717153 0.000000 2.418961 2.228713 3.494390 2.803206 2.798933 1.098693 4.112275 4.505912 4.150740 2.809618 2.729168 4.117563 5.425901 5.732105 6.150222 5.100038 4.114557 4.023767 5.099194 5.057065 5.105195 7.622164 0.000000 2.409054 2.199665 2.788212 2.656650 3.539122 1.098413 2.780601 4.060414 3.575382 4.055732 3.161371 4.719054 4.038509 5.007298 5.030633 4.606050 5.463294 4.286342 5.970478 4.905294 6.289014 6.427365 1.801165 0.000000 3.844016 2.770313 2.185580 2.922650 4.281237 2.915705 1.096782 3.425590 2.870820 5.297257 4.061093 4.986628 2.161530 3.897511 3.444338 3.960738 6.633350 4.888889 6.383343 4.853198 7.104391 4.721138 3.883551 2.295841 0.000000 3.908019 2.814492 2.175888 4.046858 2.510438 3.878520 3.422802 1.093698 4.498420 3.216543 5.161701 2.662493 3.901209 2.167253 3.447053 5.841652 3.901011 6.368434 3.453375 6.666331 4.009074 4.724947 4.596470 4.573776 4.341623 0.000000 5.373598 2.838894 2.567295 2.178346 3.811194 3.987604 2.531317 3.472205 1.093668 5.190256 3.430433 3.757273 3.407735 4.153080 4.151217 2.170002 6.223973 3.912064 5.086357 3.437655 6.190650 5.422512 4.697259 3.879565 2.559925 4.087361 0.000000 2.627683 2.848788 3.869414 3.993209 2.184290 2.596770 5.004964 4.173626 5.309024 1.093614 4.120653 3.434550 6.109285 5.451864 6.329076 6.420541 2.165472 5.477479 3.913175 6.502135 3.434115 7.750019 2.306439 3.675191 5.261071 3.738463 5.649195 0.000000 4.472663 2.763083 4.273976 2.187384 2.951660 2.766699 4.961372 5.318863 3.432634 3.326847 1.096057 3.683313 6.364963 6.649542 7.125753 3.906359 4.263109 2.162495 4.550273 3.432184 4.803548 8.636165 2.165834 3.200422 4.632265 5.296334 4.346192 3.445238 0.000000 5.372059 2.728085 3.081015 2.755901 2.179251 4.245442 4.203946 3.180972 2.937223 3.428627 3.569524 1.095865 5.122994 4.323734 5.197651 3.858040 3.907177 4.365990 2.169036 4.497860 3.437078 6.542910 4.612401 4.864521 4.667436 2.880298 2.972545 4.345781 4.001441 0.000000 5.227140 4.742324 3.452961 5.155098 6.021129 5.021318 2.169227 3.904786 4.762851 7.023334 6.437053 6.512053 1.097040 3.421975 2.178963 5.771141 8.256301 7.212035 7.819157 6.928700 8.614851 2.767315 6.091985 4.513430 2.474605 4.998084 3.962777 7.016652 7.028336 6.067730 0.000000 5.279708 4.769957 3.446489 5.865644 4.925918 5.638113 3.897918 2.170750 5.885838 5.628648 7.182997 4.965222 3.422042 1.097080 2.175240 7.189596 6.282556 8.286190 5.688601 8.297814 6.315855 2.764332 6.573223 6.003049 4.994413 2.480270 5.080362 5.967489 7.484942 4.829913 4.335901 0.000000 7.422471 4.796837 4.981089 3.449613 5.593772 5.730441 4.811856 5.926077 2.173641 6.905550 3.907380 5.319029 5.615285 6.594203 6.476922 1.096012 7.798155 3.433268 6.432985 2.178136 7.602633 7.579716 6.125487 5.466905 4.432971 6.415301 2.487695 7.407119 5.001992 4.457043 5.863675 7.470615 0.000000 4.978903 4.787945 5.727666 5.701063 3.448823 4.989255 7.059242 5.604912 6.900045 2.175015 5.643185 3.907403 8.066262 6.833015 7.996143 7.867894 1.096035 6.794498 3.434263 7.834923 2.177466 9.332958 4.596360 6.081239 7.459026 4.756810 7.250374 2.480378 4.920942 5.003183 9.075208 7.032896 8.817028 0.000000 6.781860 4.750243 6.035396 3.455375 5.060429 4.942982 6.416479 7.167405 3.914302 5.652795 2.172456 5.292490 7.758580 8.391983 8.679859 3.433133 6.366105 1.095847 6.052018 2.180753 6.554847 10.120788 4.473731 4.982068 5.856498 7.253828 5.007787 5.903915 2.479813 5.225534 8.230425 9.276970 4.344375 7.047736 0.000000 6.837155 4.727447 5.226817 4.936496 3.454438 6.025651 6.516917 4.897747 5.317342 3.915911 5.285182 2.172142 7.342033 5.953196 7.120117 5.991347 3.433961 5.971572 1.095884 6.306973 2.181951 8.339591 6.105765 6.878426 7.060311 4.098819 5.443357 5.009043 5.355547 2.491018 8.359517 6.071684 6.562916 4.345250 6.529782 0.000000 7.996425 5.522699 6.323359 3.955265 6.096186 6.107985 6.380559 7.424888 3.447951 7.112296 3.443299 5.966415 7.484262 8.392883 8.443472 2.182138 7.885411 2.183821 6.870500 1.095625 7.785967 9.709271 6.057726 5.907797 5.798605 7.715509 4.342169 7.530604 4.335909 5.423540 7.780004 9.294117 2.515967 8.764092 2.518559 7.073739 0.000000 6.703874 5.503981 6.264852 6.085060 3.953424 6.321275 7.674615 5.907330 6.929613 3.448637 6.134982 3.442767 8.586500 7.054221 8.340178 7.723771 2.181170 7.025778 2.184918 7.781712 1.095784 9.600264 6.113289 7.364807 8.193614 4.916041 7.196508 4.337139 5.735495 4.342999 9.650105 7.088361 8.502810 2.514624 7.343667 2.519930 8.598398 0.000000 6.478647 6.440596 4.917216 7.396099 7.026895 7.007415 4.611011 4.117805 7.186851 7.769932 8.780946 7.228902 3.431377 2.724636 2.179878 8.394305 8.606197 9.793074 8.113105 9.628755 8.769356 1.104270 8.064613 7.023092 5.550635 4.802094 6.235782 7.904277 9.187536 6.948291 3.759753 2.519379 8.484225 9.313224 10.832253 8.493765 10.563696 9.582697 0.000000 6.458357 6.433190 4.919987 7.176898 7.371337 6.810789 4.116329 4.615742 6.838886 8.224849 8.541352 7.720895 2.728431 3.428621 2.181060 7.934341 9.268394 9.439184 8.816327 9.175560 9.543502 1.104379 7.906896 6.546662 4.802015 5.552403 5.896220 8.251055 9.039129 7.340836 2.526877 3.754412 7.951652 10.014643 10.480650 9.263434 10.050914 10.465891 1.787302 0.000000 7.121264 6.435155 4.898608 7.039107 7.171040 7.195060 4.355050 4.361547 6.499307 8.173740 8.458662 7.186838 3.092441 3.093084 2.178714 7.519879 9.065467 9.266055 8.178476 8.857153 9.074748 1.107705 8.271724 7.073535 5.176577 5.185537 5.446172 8.432939 9.058927 6.651544 3.205367 3.208410 7.404777 9.912765 10.348379 8.431343 9.686852 9.928862 1.780868 1.781067 0.000000 C21H19Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,13,14,7,8,6,15,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s4;s5;s4;s5;s7;s8;s13s14;s9;s10;s11;s12;s16s18;s17s19;s15;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980344 0.2224902 0.1780948 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76763 LenC2= 13651 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.93D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1270.17724323863 -1270.29485712868 -0.117613890054 -1270.47515276034 -0.180295631655 -1270.46848261221 0.006670148122 -1270.48343398453 -0.014951372320 -1270.48618416695 -0.002750182420 -1270.48622375176 -0.000039584806 -1270.48623426793 -0.000010516168 -1270.48634855901 -0.000114291077 -1270.48635581197 -0.000007252967 -1270.48635498448 0.000000827494 -1270.48635597099 -0.000000986508 -1270.48635599616 -0.000000025174 -1270.48635599734 -0.000000001175 -1270.48635599749 -0.000000000158 -1270.48635599751 -0.000000000017 -1270.48635600 16 1.264785287639e+03 -6.633497925199e+03 2.268424034105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.43D+02 8.60D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 8.00D+01 1.27D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.13D-01 5.60D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.28D-05 8.59D-04. 88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.29D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.64D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.99D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.234 -4.839 244.223 7.241 -2.324 181.686 436.641 -19.929 460.724 24.477 -14.484 359.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7081.600S 2017-12-16T19:03:03.000+01:00 -100.67928 -9.95538 -9.94607 -9.92513 -9.91755 -9.91321 -9.91244 -9.91088 -9.91053 -9.91023 -9.90965 -9.90657 -9.90518 -9.90488 -9.90472 -9.90205 -9.90162 -9.90118 -9.89995 -9.89804 -9.89732 -9.89052 -9.15802 -6.98368 -6.97018 -6.97003 -0.80449 -0.77584 -0.77250 -0.76078 -0.72582 -0.69225 -0.67878 -0.67595 -0.67289 -0.66672 -0.64552 -0.61510 -0.57641 -0.55431 -0.54479 -0.54182 -0.53485 -0.52730 -0.50237 -0.46925 -0.46732 -0.44195 -0.42263 -0.41570 -0.40844 -0.40262 -0.40200 -0.39771 -0.39246 -0.38199 -0.37723 -0.37113 -0.36989 -0.36771 -0.35848 -0.35044 -0.34487 -0.33543 -0.32665 -0.31923 -0.31580 -0.31025 -0.30418 -0.30184 -0.29493 -0.28987 -0.28443 -0.24698 -0.24469 -0.23438 -0.23080 -0.22506 -0.22013 -0.21196 -0.20847 -0.05178 -0.04655 -0.04265 -0.03325 -0.03282 -0.02715 -0.01168 0.07614 0.08711 0.08859 0.09047 0.09219 0.09822 0.10354 0.10512 0.12237 0.12794 0.13194 0.13494 0.13587 0.14117 0.14395 0.14877 0.15280 0.15921 0.16260 0.16705 0.17094 0.17183 0.18022 0.18757 0.19609 0.20543 0.20899 0.21433 0.22213 0.22430 0.23193 0.24914 0.24973 0.25077 0.25368 0.26275 0.26371 0.26919 0.27497 0.27835 0.28102 0.28864 0.29921 0.30818 0.31730 0.32401 0.32786 0.33517 0.33742 0.34040 0.34435 0.35098 0.35952 0.36065 0.36444 0.36638 0.37301 0.37490 0.37737 0.38459 0.39368 0.39746 0.40262 0.40435 0.40913 0.41531 0.42096 0.42347 0.42915 0.43521 0.43704 0.44595 0.44645 0.45195 0.46265 0.47107 0.47429 0.48457 0.49751 0.50248 0.50978 0.51943 0.52430 0.52766 0.54635 0.56491 0.57189 0.58518 0.59248 0.60177 0.61406 0.62207 0.62790 0.62945 0.63661 0.64294 0.64819 0.65384 0.67384 0.68488 0.69941 0.71066 0.71287 0.72216 0.72815 0.77274 0.77825 0.78680 0.79170 0.84550 0.86583 0.87308 0.87745 0.89678 0.90900 0.91477 0.92148 0.93858 0.95706 0.95898 0.96911 0.97637 0.99244 1.00180 1.01107 1.02920 1.03831 1.04464 1.06400 1.07327 1.08338 1.09773 1.10559 1.12980 1.14129 1.15189 1.16907 1.20075 1.21718 1.22420 1.25417 1.26387 1.28191 1.31033 1.32550 1.37307 1.40811 1.43471 1.47672 1.51034 1.51209 1.53735 5.93461 5.93846 5.95267 8.74247 22.28911 22.38383 22.40008 22.54374 22.55312 22.56261 22.56753 22.58108 22.58823 22.59288 22.63776 22.65148 22.67279 22.68540 22.68665 22.69670 22.72949 22.77845 22.78200 22.78841 22.80474 217.62413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055317 0.029895 0.409232 0.389536 0.368219 -0.755636 -0.370280 -0.364940 -0.398613 -0.402932 -0.360349 -0.365079 -0.428981 -0.417716 0.436816 -0.247520 -0.251337 -0.251706 -0.253366 -0.245826 -0.244435 -0.809171 0.276585 0.289369 0.243320 0.256318 0.270449 0.261224 0.231649 0.255008 0.229440 0.228194 0.227714 0.224870 0.226325 0.226552 0.230228 0.227358 0.226354 0.225115 0.233432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl C C C C C C C C C C C C C C C C C C C C C -0.055317 0.029895 0.409232 0.389536 0.368219 -0.189683 -0.126960 -0.108622 -0.128164 -0.141709 -0.128700 -0.110071 -0.199541 -0.189521 0.436816 -0.019805 -0.026467 -0.025381 -0.026814 -0.015598 -0.017076 -0.124270 0.00000 2.95816198e-01 6.42687023e-01 -5.45500597e-01 2.57233664e+02 -4.83906168e+00 2.44222994e+02 7.24136105e+00 -2.32376054e+00 1.81685862e+02 -5.1384 -0.0017 -0.0017 -0.0011 3.0021 7.2732 18.5132 41.3203 42.5786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5366 41.2135 42.5365 46.9316 60.8623 70.0699 88.1736 105.7163 112.9979 165.5941 208.1572 223.6149 252.8060 260.1179 265.5683 286.8048 300.3610 350.3678 367.9986 401.0047 403.8245 412.2886 457.0153 497.4465 511.7141 560.5482 579.9788 613.6092 616.3975 622.7134 639.7186 655.3886 687.5253 704.6574 706.9539 729.4995 760.2099 766.3860 787.0367 810.1584 825.5243 851.1356 855.1657 857.5524 893.7491 927.3020 935.0855 960.5442 966.4909 977.1680 981.4911 983.0801 989.2422 991.0246 991.6646 996.7327 998.1177 1012.9585 1024.3702 1030.8970 1043.5005 1047.4844 1088.8675 1096.1853 1131.8364 1140.7351 1157.4368 1173.7677 1174.5757 1182.5751 1200.2504 1202.7828 1203.7757 1228.1169 1246.9343 1284.1359 1313.6939 1323.8636 1330.2091 1363.7857 1374.6654 1377.4357 1397.8242 1406.8168 1432.3563 1434.4365 1448.8874 1471.8267 1474.2529 1479.0882 1485.1710 1506.1897 1579.8376 1587.3995 1589.9575 1606.3004 1611.6821 1625.1243 2973.8666 3054.9276 3067.6546 3084.7431 3111.2347 3120.6867 3121.7896 3122.0243 3128.9435 3130.0913 3135.5450 3142.0090 3143.0138 3150.0462 3155.9404 3156.4175 3163.3432 3166.8360 3166.9994 4.1803 1.7892 1.7339 3.2018 4.7214 4.7694 4.1528 6.9461 6.8599 4.4670 4.2278 4.6726 5.2310 5.1445 4.4557 3.2582 4.7477 3.3002 3.0593 2.8224 2.8387 2.9168 3.8130 3.8764 3.2551 3.7196 3.9674 6.0377 6.3280 5.9003 6.8671 5.1771 5.7761 1.7846 1.6148 3.2560 2.1153 2.2812 2.6247 2.2669 1.7832 1.2610 1.2540 1.2542 2.8648 1.4233 1.6942 1.3630 2.2474 1.4080 1.4559 1.4327 1.5411 4.2092 4.3605 1.3406 1.3473 3.3356 3.1229 2.3682 2.5161 1.5604 1.6243 1.7360 1.3506 1.9627 2.1433 1.0569 1.0616 3.4133 1.1373 1.1483 1.1248 2.7094 2.1325 1.1730 1.3224 1.3476 1.3482 5.1781 6.9450 7.1784 1.2262 3.0798 2.1508 2.1834 1.1351 1.0963 1.0537 2.0912 2.1488 2.5421 5.9059 5.9881 5.9948 5.9827 5.9098 6.3696 1.0388 1.0946 1.0566 1.0997 1.0865 1.0895 1.0850 1.0847 1.0879 1.0880 1.0961 1.0942 1.0935 1.1084 1.0957 1.0956 1.0938 1.0996 1.0997 0.0008 0.0018 0.0018 0.0042 0.0103 0.0138 0.0190 0.0457 0.0516 0.0722 0.1079 0.1377 0.1970 0.2051 0.1851 0.1579 0.2524 0.2387 0.2441 0.2674 0.2727 0.2921 0.4692 0.5652 0.5022 0.6886 0.7863 1.3394 1.4166 1.3480 1.6558 1.3102 1.6087 0.5221 0.4755 1.0209 0.7203 0.7894 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